PIPERAZINE DIHYDROCHLORIDE

Mainterm	PIPERAZINE DIHYDROCHLORIDE
Doc Type	NUL
CAS Reg.No.(or other ID)	142-64-3
Regnum

From www.fda.gov

2D Structure
CID	8893
IUPAC Name	piperazine;dihydrochloride
InChI	InChI=1S/C4H10N2.2ClH/c1-2-6-4-3-5-1;;/h5-6H,1-4H2;2*1H
InChI Key	CVVIJWRCGSYCMB-UHFFFAOYSA-N
Canonical SMILES	C1CNCCN1.Cl.Cl
Molecular Formula	C4H12Cl2N2
Wikipedia	piperazine dihydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	159.054
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	26.5
CACTVS Substructure Key Fingerprint	A A A D c c B j A A A G A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A H A A Q A A A A A A D B A A Q A A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A Q A A A A A A Q A A A A E A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	24.1
Monoisotopic Mass	158.038
Exact Mass	158.038
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8910
Human Intestinal Absorption	HIA+	0.9169
Caco-2 Permeability	Caco2+	0.5930
P-glycoprotein Substrate	Substrate	0.7108
P-glycoprotein Inhibitor	Non-inhibitor	0.9830
P-glycoprotein Inhibitor	Non-inhibitor	0.9938
Renal Organic Cation Transporter	Non-inhibitor	0.5688
Distribution
Subcellular localization	Lysosome	0.6449
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9048
CYP450 2D6 Substrate	Non-substrate	0.6240
CYP450 3A4 Substrate	Non-substrate	0.7973
CYP450 1A2 Inhibitor	Non-inhibitor	0.8674
CYP450 2C9 Inhibitor	Non-inhibitor	0.9427
CYP450 2D6 Inhibitor	Non-inhibitor	0.9372
CYP450 2C19 Inhibitor	Non-inhibitor	0.9587
CYP450 3A4 Inhibitor	Non-inhibitor	0.9871
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9834
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5433
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7800
AMES Toxicity	Non AMES toxic	0.6574
Carcinogens	Non-carcinogens	0.8668
Fish Toxicity	Low FHMT	0.7922
Tetrahymena Pyriformis Toxicity	High TPT	0.8177
Honey Bee Toxicity	Low HBT	0.7356
Biodegradation	Not ready biodegradable	0.9825
Acute Oral Toxicity	III	0.7435
Carcinogenicity (Three-class)	Non-required	0.6374

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.1829	LogS
Caco-2 Permeability	1.0946	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0924	LD50, mol/kg
Fish Toxicity	2.9738	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1997	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	Piperazines
Alternative Parents	Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Piperazine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.